Task 38582963

Name PFKFB3_A18_A11_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND7320_0
Workunit 31547183
Created 13 Dec 2025, 15:55:03 UTC
Sent 13 Dec 2025, 15:55:06 UTC
Report deadline 18 Dec 2025, 15:55:06 UTC
Received 14 Dec 2025, 2:08:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624436
Run time 7 hours 5 min 38 sec
CPU time 7 hours 5 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,477.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 825.89 MB
Peak swap size 25.23 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:14:52 (664): wrapper (7.9.26016): starting
20:14:52 (664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A11_0.pdb
QB_A18_A11_0.xml
QB_A18_A11_equil.pdb
QB_A18_A11.inpcrd
QB_A18_A11_input.yaml
QB_A18_A11_mdlambda.pdb
QB_A18_A11_min.pdb
QB_A18_A11_npt.pdb
QB_A18_A11.pdb
QB_A18_A11.prmtop
QB_A18_A11_sys.xml
QB_A18_A11_therm.pdb
run.bat
run.sh
20:14:55 (664): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:14:55 (664): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\68\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\68\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:03:13 (664): C:/Windows/system32/cmd.exe exited; CPU time 25538.843750
03:03:13 (664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 680698843 bytes.
Dumping objects ->
{3835222} normal block at 0x0000000002576C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000000025770A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000000002577180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x0000000002576690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000000000045D130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x00000000025BFF30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x00000000004AA0A0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835133} normal block at 0x00000000004564B0, 8 bytes long.
 Data: <        > 00 00 1A 00 00 00 00 00 
{3834532} normal block at 0x00000000004A9C90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000000004563C0, 8 bytes long.
 Data: <&#208;&#228;M     > D0 E4 4D 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000000000045D950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000449B70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000000000045F610, 16 bytes long.
 Data: <&#184; F             > B8 01 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000000000045F570, 16 bytes long.
 Data: <  F             > 90 01 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000459E50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000000000045F520, 16 bytes long.
 Data: <h F             > 68 01 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000000000045EDF0, 16 bytes long.
 Data: <@ F             > 40 01 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000000000045F200, 16 bytes long.
 Data: <  F             > 18 01 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000000000045F1B0, 16 bytes long.
 Data: <&#240; F             > F0 00 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000000000045D280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000000000045ED00, 16 bytes long.
 Data: <h&#233;E             > 68 E9 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000000000045A450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000000000045F4D0, 16 bytes long.
 Data: <@&#233;E             > 40 E9 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000000000045F070, 16 bytes long.
 Data: < &#233;E             > 18 E9 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000000000045EB70, 16 bytes long.
 Data: <&#240;&#232;E             > F0 E8 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000000000045ED50, 16 bytes long.
 Data: <&#200;&#232;E             > C8 E8 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000000000045EE40, 16 bytes long.
 Data: <&#160;&#232;E             > A0 E8 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000000000045F160, 16 bytes long.
 Data: <x&#232;E             > 78 E8 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000000004597F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000000000045F7F0, 16 bytes long.
 Data: <P&#232;E             > 50 E8 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000000000045E850, 320 bytes long.
 Data: <&#240;&#247;E     &#240;&#151;E     > F0 F7 45 00 00 00 00 00 F0 97 45 00 00 00 00 00 
{269} normal block at 0x000000000045F020, 16 bytes long.
 Data: <&#208; F             > D0 00 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000045EFD0, 16 bytes long.
 Data: <&#168; F             > A8 00 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000000000459EB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000000000045EF80, 16 bytes long.
 Data: <  F             > 80 00 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000459A30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000000000045F110, 16 bytes long.
 Data: <&#200;&#255;E             > C8 FF 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000000000045F480, 16 bytes long.
 Data: <&#160;&#255;E             > A0 FF 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000000000045F930, 16 bytes long.
 Data: <x&#255;E             > 78 FF 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000000000045F5C0, 16 bytes long.
 Data: <P&#255;E             > 50 FF 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000000000045F0C0, 16 bytes long.
 Data: <(&#255;E             > 28 FF 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000000000045EB20, 16 bytes long.
 Data: < &#255;E             > 00 FF 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000000000045F390, 16 bytes long.
 Data: <@&#212;E             > 40 D4 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000000000045D440, 40 bytes long.
 Data: < &#243;E     0&#255;[     > 90 F3 45 00 00 00 00 00 30 FF 5B 02 00 00 00 00 
{255} normal block at 0x000000000045EE90, 16 bytes long.
 Data: <&#224;&#254;E             > E0 FE 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000000000045ECB0, 16 bytes long.
 Data: <&#184;&#254;E             > B8 FE 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000000000045A630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000000000045EF30, 16 bytes long.
 Data: < &#254;E             > 90 FE 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000000000045FE90, 992 bytes long.
 Data: <0&#239;E     0&#166;E     > 30 EF 45 00 00 00 00 00 30 A6 45 00 00 00 00 00 
{87} normal block at 0x000000000045A570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000000000456B90, 16 bytes long.
 Data: <&#208;&#211;E             > D0 D3 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000000000045D3D0, 40 bytes long.
 Data: < kE     p&#165;E     > 90 6B 45 00 00 00 00 00 70 A5 45 00 00 00 00 00 
{64} normal block at 0x0000000000456690, 16 bytes long.
 Data: < &#234;&#246;&#240;&#247;           > 80 EA F6 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000000000456550, 16 bytes long.
 Data: <@&#233;&#246;&#240;&#247;           > 40 E9 F6 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000004565F0, 16 bytes long.
 Data: <&#248;W&#243;&#240;&#247;           > F8 57 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000000000456EB0, 16 bytes long.
 Data: <&#216;W&#243;&#240;&#247;           > D8 57 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000000000456960, 16 bytes long.
 Data: <P &#243;&#240;&#247;           > 50 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000004560F0, 16 bytes long.
 Data: <0 &#243;&#240;&#247;           > 30 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000000000456D70, 16 bytes long.
 Data: <&#224; &#243;&#240;&#247;           > E0 02 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000000000456500, 16 bytes long.
 Data: <  &#243;&#240;&#247;           > 10 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000000000456D20, 16 bytes long.
 Data: <p &#243;&#240;&#247;           > 70 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000000004560A0, 16 bytes long.
 Data: < &#192;&#241;&#240;&#247;           > 18 C0 F1 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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